GENERAL INFO

Title: 000003122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 1 O 5 P 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1047.53913548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4791 -1.8203 1.3676 2.7151

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2000 -94.6145 -91.8455 -0.1744 -8.5016 3.1071

JOB |

Energies

Energy Value Units
SCF Done: -1047.53913535 Eh
Zero-point correction 0.238265 Eh
Thermal correction to Energy 0.256654 Eh
Thermal correction to Enthalpy 0.257598 Eh
Thermal correction to Gibbs Free Energy 0.188390 Eh
Sum of electronic and zero-point Energies -1047.300870 Eh
Sum of electronic and thermal Energies -1047.282482 Eh
Sum of electronic and thermal Enthalpies -1047.281537 Eh
Sum of electronic and thermal Free Energies -1047.350745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4951 -1.8184 -1.3527 2.7151

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0181 -94.7851 -91.8663 -0.3761 -8.9529 -3.1492

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